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CHEMBLOCK-ZINC04728041

 MMsINC code: MMs00575013
Type: Neutral
Formula: C18H14F3N5O3
SMILES:   FC(F)(F)c1ccc(cc1)-c1nn(nn1)CC(=O)Nc1ccccc1C(OC)=O
InChI:   InChI=1/C18H14F3N5O3/c1-29-17(28)13-4-2-3-5-14(13)22-15(27)10-26-24-16(23-25-26)11-6-8-12(9-7-11)18(19,20)21/h2-9H,10H2,1H3,(H,22,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.184 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.336 g/mol  logS: -5.34984  SlogP: 3.3621  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0736358  Sterimol/B1: 2.07776  Sterimol/B2: 4.09601  Sterimol/B3: 4.66178
  Sterimol/B4: 8.52652  Sterimol/L: 18.8609 
 
 Surface and Volume Properties
  Accessible surface: 647.487  Positive charged surface: 329.856  Negative charged surface: 317.631  Volume: 332.625
  Hydrophobic surface: 419.191  Hydrophilic surface: 228.296
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.